butyl-oxo-phenylsulfanyloxyphosphanium

C10H14O2PS+ — CID 175377356

IUPACbutyl-oxo-phenylsulfanyloxyphosphanium
SMILESCCCC[P+](=O)OSc1ccccc1
InChIInChI=1S/C10H14O2PS/c1-2-3-9-13(11)12-14-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3/q+1
InChIKeyCTNYRBXILCQEPJ-UHFFFAOYSA-N
MW229.26 g/mol
LogP4.25
Rot. Bonds6

About butyl-oxo-phenylsulfanyloxyphosphanium

butyl-oxo-phenylsulfanyloxyphosphanium (PubChem CID 175377356) has the molecular formula C10H14O2PS+ and a molecular weight of 229.26 g/mol. Its IUPAC name is butyl-oxo-phenylsulfanyloxyphosphanium.

Molecular Properties

Compound Namebutyl-oxo-phenylsulfanyloxyphosphanium
PubChem CID175377356
Molecular FormulaC10H14O2PS+
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Namebutyl-oxo-phenylsulfanyloxyphosphanium
SMILESCCCC[P+](=O)OSc1ccccc1
InChIInChI=1S/C10H14O2PS/c1-2-3-9-13(11)12-14-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3/q+1
InChIKeyCTNYRBXILCQEPJ-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

oxo-pentyl-phenoxyphosphanium
CID 67135329
pentoxysulfanylbenzene
CID 10921472
hexyl-oxo-phenoxyphosphanium
CID 67135564
heptan-3-yloxysulfanylbenzene
CID 15445018
dibutoxyphosphorylsulfanylbenzene
CID 12968047
1-butoxy-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride
CID 67939452
(4-butylcyclohexyl)methoxysulfanylbenzene
CID 19992943
butyl(triphenyl)plumbane
CID 3421229
(4-pentylcyclohexyl)methoxysulfanylbenzene
CID 19993165
pentylsulfonylsulfanylbenzene
CID 12696096
2-pentoxyethylsulfanylbenzene
CID 79403621
diethyl phenylsulfanyl phosphate
CID 141165956

Frequently Asked Questions

What is the IUPAC name of butyl-oxo-phenylsulfanyloxyphosphanium?
The IUPAC name of butyl-oxo-phenylsulfanyloxyphosphanium (CID 175377356) is butyl-oxo-phenylsulfanyloxyphosphanium.
What is the SMILES notation for butyl-oxo-phenylsulfanyloxyphosphanium?
The canonical SMILES for butyl-oxo-phenylsulfanyloxyphosphanium is CCCC[P+](=O)OSc1ccccc1.
What is the InChIKey of butyl-oxo-phenylsulfanyloxyphosphanium?
The InChIKey is CTNYRBXILCQEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2PS/c1-2-3-9-13(11)12-14-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3/q+1.
What are the key properties of butyl-oxo-phenylsulfanyloxyphosphanium?
butyl-oxo-phenylsulfanyloxyphosphanium has a molecular weight of 229.26 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-oxo-phenylsulfanyloxyphosphanium is sourced from PubChem (CID 175377356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).